smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(Br)c(Cl)c1[O-] ZINC000059139134 195392463 /nfs/dbraw/zinc/39/24/63/195392463.db2.gz SNRQADIFUCKBOG-RMKNXTFCSA-N -2 3 485.718 4.627 40 10 JJCBHL CC(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccccc2)c1[O-] ZINC000026787036 556263783 /nfs/dbraw/zinc/26/37/83/556263783.db2.gz UMFPCGHRLACHKB-UHFFFAOYSA-N -2 3 465.980 4.803 40 10 JJCBHL C[C@@H]1C(=O)[C@@H](C)[C@@H](c2c([O-])cccc2Br)N[C@@H]1c1c([O-])cccc1Br ZINC000033909267 569637352 /nfs/dbraw/zinc/63/73/52/569637352.db2.gz XEGCGRZCWIFNHZ-IDFFQHIHSA-N -2 3 469.173 4.850 40 10 JJCBHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3CC)C2=O)cc(Br)c1[O-] ZINC000038179750 569800212 /nfs/dbraw/zinc/80/02/12/569800212.db2.gz UNICJAOVCBHQLB-ZROIWOOFSA-N -2 3 459.296 4.623 40 10 JJCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2[N+](=O)[O-])N3)cc1 ZINC000058849926 195384819 /nfs/dbraw/zinc/38/48/19/195384819.db2.gz JAVBRRFMDWBECP-GLDPYIMESA-N -2 3 491.525 4.920 40 10 JJCBHL Cc1cc([O-])c(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000026786907 556263358 /nfs/dbraw/zinc/26/33/58/556263358.db2.gz XRXLPIGPSPSVCQ-UHFFFAOYSA-N -2 3 486.398 4.949 40 10 JJCBHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Cl)c1[O-] ZINC000059861331 569608054 /nfs/dbraw/zinc/60/80/54/569608054.db2.gz LLVRLTIQYBDIDE-WUXMJOGZSA-N -2 3 465.687 4.632 40 10 JJCBHL Cc1cc(C)n(-c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)c(Cl)c4)c3=O)cc2C(=O)[O-])n1 ZINC000408532821 570188674 /nfs/dbraw/zinc/18/86/74/570188674.db2.gz RDRDKCHYMHZLKZ-NDENLUEZSA-N -2 3 463.925 4.868 40 10 JJCBHL Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000408536303 570190312 /nfs/dbraw/zinc/19/03/12/570190312.db2.gz WAELHGNNOSEGGV-KQWNVCNZSA-N -2 3 460.559 4.823 40 10 JJCBHL Cn1c2ccccc2c([O-])c(C(=O)C[C@@H](Nc2cccnc2)c2c([O-])ccc3ccccc32)c1=O ZINC000104827501 569846583 /nfs/dbraw/zinc/84/65/83/569846583.db2.gz JLFVKWQRTVODAJ-OAQYLSRUSA-N -2 3 465.509 4.924 40 10 JJCBHL O=C1[N-]C(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)/C1=C/c1cc(Cl)ccc1[O-] ZINC000408940909 570082583 /nfs/dbraw/zinc/08/25/83/570082583.db2.gz VOMLTFBOXXNJQM-UDWIEESQSA-N -2 3 483.307 4.944 40 10 JJCBHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1[O-] ZINC000409233112 570178523 /nfs/dbraw/zinc/17/85/23/570178523.db2.gz QJYIQGWQTJBOKM-CXUHLZMHSA-N -2 3 489.391 4.508 40 10 JJCBHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(SCc3ccco3)c([O-])c3ccccc23)cc1 ZINC000008870865 554765601 /nfs/dbraw/zinc/76/56/01/554765601.db2.gz NMPDOOFRUYLGDH-UHFFFAOYSA-N -3 3 455.513 4.930 40 10 JJCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc([N+](=O)[O-])cc2)N3)cc1 ZINC000016429233 556138877 /nfs/dbraw/zinc/13/88/77/556138877.db2.gz CAUHZNDABWGTCE-YZUZCNPQSA-N -2 3 491.525 4.920 40 10 JJCBHL O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102759809 569821817 /nfs/dbraw/zinc/82/18/17/569821817.db2.gz GOSURHXZEBZUIP-ZJOUEHCJSA-N -2 3 473.287 4.889 40 10 JJCBHL Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc([O-])c(Br)c3)SC2=S)c(Cl)c1 ZINC000409145352 570146588 /nfs/dbraw/zinc/14/65/88/570146588.db2.gz NXSKPCSJUZGXOF-OVCLIPMQSA-N -2 3 483.796 4.663 40 10 JJCBHL Cc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000026786822 556262864 /nfs/dbraw/zinc/26/28/64/556262864.db2.gz HPSNJTPJBNXZKI-UHFFFAOYSA-N -2 3 486.398 4.949 40 10 JJCBHL C[C@@H]1C(=O)[C@@H](C)[C@@H](c2c([O-])cccc2Br)N[C@H]1c1c([O-])cccc1Br ZINC000033909265 569637378 /nfs/dbraw/zinc/63/73/78/569637378.db2.gz XEGCGRZCWIFNHZ-LXQUVBGXSA-N -2 3 469.173 4.850 40 10 JJCBHL O=[N+]([O-])c1ccc([N-]c2ccc(/N=N\c3ccc(S(=O)(=O)[O-])cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000104221468 569843409 /nfs/dbraw/zinc/84/34/09/569843409.db2.gz VRNYBTKKXVYNNK-MRCUWXFGSA-N -2 3 488.394 4.817 40 10 JJCBHL O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc([O-])c(Br)c1 ZINC000059198515 195394897 /nfs/dbraw/zinc/39/48/97/195394897.db2.gz JOSMWPSSELYCCD-KPKJPENVSA-N -2 3 482.153 4.589 40 10 JJCBHL O=S(=O)([N-]c1ccc([O-])c2ccccc12)c1cc(Br)ccc1Br ZINC000008871867 554767844 /nfs/dbraw/zinc/76/78/44/554767844.db2.gz HVTQQQGDQODMIU-UHFFFAOYSA-N -2 3 457.143 4.871 40 10 JJCBHL Cc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)c(C)n1-c1ccc(C)c(Br)c1 ZINC000014134634 555702845 /nfs/dbraw/zinc/70/28/45/555702845.db2.gz HNLPWUCFDKRDHE-UHFFFAOYSA-N -2 3 470.371 4.820 40 10 JJCBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000015133480 555879528 /nfs/dbraw/zinc/87/95/28/555879528.db2.gz ACWOJJRAKHYJQD-JCMHNJIXSA-N -2 3 466.950 4.859 40 10 JJCBHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4)c3=O)cc2)cc1 ZINC000008575659 569592016 /nfs/dbraw/zinc/59/20/16/569592016.db2.gz WPIDOOFPPOSFJL-JLPGSUDCSA-N -2 3 476.558 4.523 40 10 JJCBHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Cl)cc4)c3=O)cc2)cc1 ZINC000100931046 569776270 /nfs/dbraw/zinc/77/62/70/569776270.db2.gz WDGJVJHAUQOEEB-HZHRSRAPSA-N -2 3 496.976 4.868 40 10 JJCBHL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000100931039 569776297 /nfs/dbraw/zinc/77/62/97/569776297.db2.gz REOYEQVTPPESDE-LFVJCYFKSA-N -2 3 460.559 4.823 40 10 JJCBHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc([O-])c(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000016160736 520897934 /nfs/dbraw/zinc/89/79/34/520897934.db2.gz UJQJLSNGAFFKQJ-KHFFFTKUSA-N -3 3 492.539 4.829 40 10 JJCBHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(O)c(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1 ZINC000016160736 520897947 /nfs/dbraw/zinc/89/79/47/520897947.db2.gz UJQJLSNGAFFKQJ-KHFFFTKUSA-N -2 3 492.539 4.829 40 10 JJCBHL COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000009308338 555082262 /nfs/dbraw/zinc/08/22/62/555082262.db2.gz YRJJLAGRSUMRBJ-SJBKTWHCSA-N -2 3 485.323 4.759 40 10 JJCBHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc(Br)c1[O-] ZINC000059861583 569608028 /nfs/dbraw/zinc/60/80/28/569608028.db2.gz NRULIUQAIROKII-RIYZIHGNSA-N -2 3 459.296 4.677 40 10 JJCBHL O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000102759812 569821806 /nfs/dbraw/zinc/82/18/06/569821806.db2.gz GOSURHXZEBZUIP-DYXWJJEUSA-N -2 3 473.287 4.889 40 10 JJCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccccc2C(=O)[O-])N3)cc1 ZINC000058849949 195384656 /nfs/dbraw/zinc/38/46/56/195384656.db2.gz DMFCIWOJCODBJK-GLDPYIMESA-N -3 3 490.537 4.710 40 10 JJCBHL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000100037595 569751748 /nfs/dbraw/zinc/75/17/48/569751748.db2.gz ACWOJJRAKHYJQD-PXLXIMEGSA-N -2 3 466.950 4.859 40 10 JJCBHL COc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000101199918 569786992 /nfs/dbraw/zinc/78/69/92/569786992.db2.gz YRJJLAGRSUMRBJ-URVUXULASA-N -2 3 485.323 4.759 40 10 JJCBHL O=[N+]([O-])c1ccc([N-]c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000104221473 569843332 /nfs/dbraw/zinc/84/33/32/569843332.db2.gz VRNYBTKKXVYNNK-QZQOTICOSA-N -2 3 488.394 4.817 40 10 JJCBHL Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000408529826 570187438 /nfs/dbraw/zinc/18/74/38/570187438.db2.gz ICPBRJGQUJGXSX-JLPGSUDCSA-N -2 3 460.559 4.823 40 10 JJCBHL COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000101199928 569786973 /nfs/dbraw/zinc/78/69/73/569786973.db2.gz YRJJLAGRSUMRBJ-VWPQPMDRSA-N -2 3 485.323 4.759 40 10 JJCBHL CCCC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1cc(Br)c([O-])c(OCC)c1 ZINC000013915582 555647305 /nfs/dbraw/zinc/64/73/05/555647305.db2.gz QFWRSQSHDJVYKU-MHWRWJLKSA-N -2 3 473.323 4.838 40 10 JJCBHL Cc1c(C)c([N-]S(=O)(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000026786891 556262905 /nfs/dbraw/zinc/26/29/05/556262905.db2.gz BAFYPAYKGTUCHR-UHFFFAOYSA-N -2 3 486.398 4.949 40 10 JJCBHL Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000100931037 569776276 /nfs/dbraw/zinc/77/62/76/569776276.db2.gz YRVQTAROGUVICU-PXLXIMEGSA-N -2 3 466.950 4.859 40 10 JJCBHL O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C(=O)/C1=C/c1cc(Cl)ccc1[O-] ZINC000408934594 570081006 /nfs/dbraw/zinc/08/10/06/570081006.db2.gz FFGMRXAHQOIMSR-XDHOZWIPSA-N -2 3 483.307 4.944 40 10 JJCBHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2cccc(C)c2)c1=O ZINC000408534808 570189625 /nfs/dbraw/zinc/18/96/25/570189625.db2.gz RGXJYEOCEBAYCN-KQWNVCNZSA-N -2 3 490.585 4.831 40 10 JJCBHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(Sc3nc4ccccc4s3)c2)c1 ZINC000002960679 194181597 /nfs/dbraw/zinc/18/15/97/194181597.db2.gz VCABJEVTMKHBNW-UHFFFAOYSA-N -3 3 458.542 4.652 40 10 JJCBHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(O)c(Sc3nc4ccccc4s3)c2)c1 ZINC000002960679 194181600 /nfs/dbraw/zinc/18/16/00/194181600.db2.gz VCABJEVTMKHBNW-UHFFFAOYSA-N -2 3 458.542 4.652 40 10 JJCBHL Cn1c2ccccc2c([O-])c(C(=O)C[C@H](Nc2cccnc2)c2c([O-])ccc3ccccc32)c1=O ZINC000104827499 569846581 /nfs/dbraw/zinc/84/65/81/569846581.db2.gz JLFVKWQRTVODAJ-NRFANRHFSA-N -2 3 465.509 4.924 40 10 JJCBHL Cc1cc([O-])c(S(=O)(=O)c2ccc(Cl)cc2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000096300977 130053879 /nfs/dbraw/zinc/05/38/79/130053879.db2.gz KKZZRLDIQPDTSC-UHFFFAOYSA-N -2 3 472.371 4.641 40 10 JJCBHL COc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013804487 555622594 /nfs/dbraw/zinc/62/25/94/555622594.db2.gz YRJJLAGRSUMRBJ-ONTIZHBOSA-N -2 3 485.323 4.759 40 10 JJCBHL COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000095276480 569722259 /nfs/dbraw/zinc/72/22/59/569722259.db2.gz DOVLZKJTLDKJJC-KQWNVCNZSA-N -2 3 490.585 4.831 40 10 JJCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)[O-])cc2)N3)cc1 ZINC000058849914 195384761 /nfs/dbraw/zinc/38/47/61/195384761.db2.gz BXTFZWMSXRQQKP-YZUZCNPQSA-N -3 3 490.537 4.710 40 10 JJCBHL COc1ccc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4cccc(Cl)c4)c3=O)cc2)cc1 ZINC000014922276 524692002 /nfs/dbraw/zinc/69/20/02/524692002.db2.gz YGXDTZBAWIOOJN-HAHDFKILSA-N -2 3 496.976 4.868 40 10 JJCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc4c(c2)OCO4)N3)cc1 ZINC000058849940 195384807 /nfs/dbraw/zinc/38/48/07/195384807.db2.gz YXMJFJRTBMXIQO-WZOHSFFVSA-N -2 3 490.537 4.741 40 10 JJCBHL CCCc1nc(SC(=Cc2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C(=O)[O-])n[n-]1 ZINC000408631436 569983000 /nfs/dbraw/zinc/98/30/00/569983000.db2.gz IZWHFROLBXVLRO-UYRXBGFRSA-N -2 3 454.552 4.559 40 10 JJCBHL CCc1nc(SC(=Cc2cc(C)n(-c3ccc(I)cc3)c2C)C(=O)[O-])n[n-]1 ZINC000408633491 569984528 /nfs/dbraw/zinc/98/45/28/569984528.db2.gz ZCJZXFKPUNQZQA-YBEGLDIGSA-N -2 3 494.358 4.597 40 10 JJCBHL O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1cc(Br)cc(Cl)c1[O-] ZINC000059135816 195390832 /nfs/dbraw/zinc/39/08/32/195390832.db2.gz CXMWYCSBFZNQKG-POHAHGRESA-N -2 3 455.692 4.619 40 10 JJCBHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000002483089 554226174 /nfs/dbraw/zinc/22/61/74/554226174.db2.gz VYFPVLLDAYUNLQ-YZUZCNPQSA-N -2 3 491.525 4.920 40 10 JJCBHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc(Br)c1[O-] ZINC000059861594 569607946 /nfs/dbraw/zinc/60/79/46/569607946.db2.gz SFEIQDSMIUELNI-RIYZIHGNSA-N -2 3 459.296 4.677 40 10 JJCBHL COc1cc(-n2[n-]c(C)c(C=Nc3ccc(-n4nc(C)cc4C)c(C(=O)[O-])c3)c2=O)ccc1Cl ZINC000408531759 570188273 /nfs/dbraw/zinc/18/82/73/570188273.db2.gz LMOOCOMCRFMMEA-UNOMPAQXSA-N -2 3 479.924 4.568 40 10 JJCBHL